2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 224747
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)Nc1cn(nc1)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C17H17N3O4/c1-10-13-5-4-12(23-3)6-15(13)24-17(22)14(10)7-16(21)19-11-8-18-20(2)9-11/h4-6,8-9H,7H2,1-3H3,(H,19,21)
• InChIKey: SCYGYNRISUMNBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(1-methylpyrazol-4-yl)acetamide

Database IDs

• PubChem SID: 164280657
• PubChem CID: 52905269

CALCULATED PROPERTIES

• Acid pKa: 10.841555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3070982
• LogD (pH = 7.4): 1.3069661
• Log P: 1.3071223
• Molar Refractivity: 100.098 cm^3
• Polarizability: 33.141365 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds